MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02145406

Type: Neutral
Formula: C₁₂H₉F₃N₂O

SMILES:

FC(F)(F)c1ccc(Oc2ncc(N)cc2)cc1

InChI:

InChI=1/C12H9F3N2O/c13-12(14,15)8-1-4-10(5-2-8)18-11-6-3-9(16)7-17-11/h1-7H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.589 kcal/mol

Physical Properties
Molecular Weight: 254.211 g/mol	logS: -2.99814	SlogP: 3.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0729171	Sterimol/B1: 2.44671	Sterimol/B2: 3.16435	Sterimol/B3: 4.34751
Sterimol/B4: 4.47396	Sterimol/L: 14.1284

Surface and Volume Properties
Accessible surface: 443.356	Positive charged surface: 228.508	Negative charged surface: 214.848	Volume: 210.625
Hydrophobic surface: 269.522	Hydrophilic surface: 173.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.